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COMGENEX-ZINC06836572

 MMsINC code: MMs01215149
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1C(CN(CC1C)C(=O)CC(c1ccc(OC)cc1)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C24H28N2O3/c1-16-14-26(15-17(2)29-16)24(27)12-21(18-8-10-19(28-3)11-9-18)22-13-25-23-7-5-4-6-20(22)23/h4-11,13,16-17,21,25H,12,14-15H2,1-3H3/t16-,17+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.29705  SlogP: 4.3343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122486  Sterimol/B1: 3.9621  Sterimol/B2: 4.83628  Sterimol/B3: 6.17333
  Sterimol/B4: 7.91234  Sterimol/L: 17.0305 
 
 Surface and Volume Properties
  Accessible surface: 689.974  Positive charged surface: 483.805  Negative charged surface: 203.561  Volume: 395.875
  Hydrophobic surface: 575.459  Hydrophilic surface: 114.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.